2-(4-chlorophenyl)-3-[1-cyclohexyl-2-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]ethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole

C27H28ClFN6O — CID 53390437

IUPAC2-(4-chlorophenyl)-3-[1-cyclohexyl-2-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]ethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole
SMILESFc1cc(-c2nn[nH]n2)ccc1OCC(c1c2c(nn1-c1ccc(Cl)cc1)CCC2)C1CCCCC1
InChIInChI=1S/C27H28ClFN6O/c28-19-10-12-20(13-11-19)35-26(21-7-4-8-24(21)32-35)22(17-5-2-1-3-6-17)16-36-25-14-9-18(15-23(25)29)27-30-33-34-31-27/h9-15,17,22H,1-8,16H2,(H,30,31,33,34)
InChIKeyLHGYSJOLVZSMOZ-UHFFFAOYSA-N
MW507.01 g/mol
LogP6.08
Rot. Bonds7

About 2-(4-chlorophenyl)-3-[1-cyclohexyl-2-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]ethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole

2-(4-chlorophenyl)-3-[1-cyclohexyl-2-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]ethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole (PubChem CID 53390437) has the molecular formula C27H28ClFN6O and a molecular weight of 507.01 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-[1-cyclohexyl-2-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]ethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-[1-cyclohexyl-2-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]ethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole
PubChem CID53390437
Molecular FormulaC27H28ClFN6O
Molecular Weight507.01 g/mol
Exact Mass506.20
IUPAC Name2-(4-chlorophenyl)-3-[1-cyclohexyl-2-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]ethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole
SMILESFc1cc(-c2nn[nH]n2)ccc1OCC(c1c2c(nn1-c1ccc(Cl)cc1)CCC2)C1CCCCC1
InChIInChI=1S/C27H28ClFN6O/c28-19-10-12-20(13-11-19)35-26(21-7-4-8-24(21)32-35)22(17-5-2-1-3-6-17)16-36-25-14-9-18(15-23(25)29)27-30-33-34-31-27/h9-15,17,22H,1-8,16H2,(H,30,31,33,34)
InChIKeyLHGYSJOLVZSMOZ-UHFFFAOYSA-N
XLogP6.08
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.01
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-[1-cyclohexyl-2-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]ethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole?
The IUPAC name of 2-(4-chlorophenyl)-3-[1-cyclohexyl-2-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]ethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole (CID 53390437) is 2-(4-chlorophenyl)-3-[1-cyclohexyl-2-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]ethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole.
What is the SMILES notation for 2-(4-chlorophenyl)-3-[1-cyclohexyl-2-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]ethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole?
The canonical SMILES for 2-(4-chlorophenyl)-3-[1-cyclohexyl-2-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]ethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole is Fc1cc(-c2nn[nH]n2)ccc1OCC(c1c2c(nn1-c1ccc(Cl)cc1)CCC2)C1CCCCC1.
What is the InChIKey of 2-(4-chlorophenyl)-3-[1-cyclohexyl-2-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]ethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole?
The InChIKey is LHGYSJOLVZSMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN6O/c28-19-10-12-20(13-11-19)35-26(21-7-4-8-24(21)32-35)22(17-5-2-1-3-6-17)16-36-25-14-9-18(15-23(25)29)27-30-33-34-31-27/h9-15,17,22H,1-8,16H2,(H,30,31,33,34).
What are the key properties of 2-(4-chlorophenyl)-3-[1-cyclohexyl-2-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]ethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole?
2-(4-chlorophenyl)-3-[1-cyclohexyl-2-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]ethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole has a molecular weight of 507.01 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-[1-cyclohexyl-2-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]ethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole is sourced from PubChem (CID 53390437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).